Materials Data on Cs3Nb2AsSe11 by Materials Project

Abstract

Cs3Nb2AsSe11 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are three inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 1-coordinate geometry to eleven Se+1.45- atoms. There are a spread of Cs–Se bond distances ranging from 3.68–4.39 Å. In the second Cs1+ site, Cs1+ is bonded in a 11-coordinate geometry to eleven Se+1.45- atoms. There are a spread of Cs–Se bond distances ranging from 3.63–4.38 Å. In the third Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to eight Se+1.45- atoms. There are a spread of Cs–Se bond distances ranging from 3.55–4.28 Å. There are two inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded in a 7-coordinate geometry to seven Se+1.45- atoms. There are a spread of Nb–Se bond distances ranging from 2.37–2.94 Å. In the second Nb5+ site, Nb5+ is bonded in a distorted pentagonal bipyramidal geometry to seven Se+1.45- atoms. There are a spread of Nb–Se bond distances ranging from 2.36–2.98 Å. As3+ is bonded in a distorted trigonal non-coplanar geometry to three Se+1.45- atoms. There are a spread of As–Se bond distances ranging from 2.41–2.48 Å. There are eleven inequivalent Se+1.45- sites. In the first Se+1.45- site, Se+1.45- is bonded in a 1-coordinate geometry to four Cs1+ and one Nb5+ atom. In the second Se+1.45- site, Se+1.45- is bonded in a distorted single-bond geometry to four Cs1+ and one Nb5+ atom. In the third Se+1.45- site, Se+1.45- is bonded in a 2-coordinate geometry to two Cs1+, two Nb5+, and one Se+1.45- atom. The Se–Se bond length is 2.40 Å. In the fourth Se+1.45- site, Se+1.45- is bonded in a 2-coordinate geometry to two Cs1+, two Nb5+, and one Se+1.45- atom. The Se–Se bond length is 2.38 Å. In the fifth Se+1.45- site, Se+1.45- is bonded in a 1-coordinate geometry to two Cs1+, one Nb5+, and one Se+1.45- atom. In the sixth Se+1.45- site, Se+1.45- is bonded in a 2-coordinate geometry to two equivalent Cs1+, one Nb5+, and one As3+ atom. In the seventh Se+1.45- site, Se+1.45- is bonded in a 1-coordinate geometry to three Cs1+, one Nb5+, and one Se+1.45- atom. In the eighth Se+1.45- site, Se+1.45- is bonded in a distorted L-shaped geometry to three Cs1+, one Nb5+, and one As3+ atom. In the ninth Se+1.45- site, Se+1.45- is bonded in a 2-coordinate geometry to three Cs1+ and two Nb5+ atoms. In the tenth Se+1.45- site, Se+1.45- is bonded in an L-shaped geometry to two equivalent Cs1+, one Nb5+, and one As3+ atom. In the eleventh Se+1.45- site, Se+1.45- is bonded in a distorted single-bond geometry to three Cs1+ and one Nb5+ atom.